tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate

C32H37FN4O5 — CID 177173156

IUPACtert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCOc1cc2nc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)C4)cc3)cc(N3C[C@@H]4CCNC(=O)[C@@H]4C3)c2cc1F
InChIInChI=1S/C32H37FN4O5/c1-32(2,3)42-31(39)36-12-10-22(17-36)41-21-7-5-19(6-8-21)26-14-28(23-13-25(33)29(40-4)15-27(23)35-26)37-16-20-9-11-34-30(38)24(20)18-37/h5-8,13-15,20,22,24H,9-12,16-18H2,1-4H3,(H,34,38)/t20-,22?,24+/m0/s1
InChIKeyNYGYJJLVOLSEMQ-BRGACJNDSA-N
MW576.67 g/mol
LogP5.01
Rot. Bonds5

About tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 177173156) has the molecular formula C32H37FN4O5 and a molecular weight of 576.67 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate
PubChem CID177173156
Molecular FormulaC32H37FN4O5
Molecular Weight576.67 g/mol
Exact Mass576.27
IUPAC Nametert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCOc1cc2nc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)C4)cc3)cc(N3C[C@@H]4CCNC(=O)[C@@H]4C3)c2cc1F
InChIInChI=1S/C32H37FN4O5/c1-32(2,3)42-31(39)36-12-10-22(17-36)41-21-7-5-19(6-8-21)26-14-28(23-13-25(33)29(40-4)15-27(23)35-26)37-16-20-9-11-34-30(38)24(20)18-37/h5-8,13-15,20,22,24H,9-12,16-18H2,1-4H3,(H,34,38)/t20-,22?,24+/m0/s1
InChIKeyNYGYJJLVOLSEMQ-BRGACJNDSA-N
XLogP5.01
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aR)-2-[2-[4-(azetidin-3-yloxy)phenyl]-6-fluoro-7-methoxyquinolin-4-yl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 177173942
tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 177174210
2-[7-methoxy-2-[4-[3-(methylamino)propoxy]phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 177173741
2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 177173216
2-[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine;ethane;molecular hydrogen
CID 177173416
tert-butyl (4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 156559281
tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate
CID 177173583
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate
CID 166093860
tert-butyl (3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-1-carboxylate
CID 151701098
tert-butyl 3-[2-fluoro-4-(furan-2-yl)phenoxy]pyrrolidine-1-carboxylate
CID 168526679
6-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyquinoline-7-carboxylic acid
CID 126573691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate (CID 177173156) is tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate is COc1cc2nc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)C4)cc3)cc(N3C[C@@H]4CCNC(=O)[C@@H]4C3)c2cc1F.
What is the InChIKey of tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is NYGYJJLVOLSEMQ-BRGACJNDSA-N. The full InChI is InChI=1S/C32H37FN4O5/c1-32(2,3)42-31(39)36-12-10-22(17-36)41-21-7-5-19(6-8-21)26-14-28(23-13-25(33)29(40-4)15-27(23)35-26)37-16-20-9-11-34-30(38)24(20)18-37/h5-8,13-15,20,22,24H,9-12,16-18H2,1-4H3,(H,34,38)/t20-,22?,24+/m0/s1.
What are the key properties of tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 576.67 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177173156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).